2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile

C14H19N3O2S — CID 103704647

IUPAC2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile
SMILESCCC(CC)(CNc1ccc([N+](=O)[O-])cc1C#N)SC
InChIInChI=1S/C14H19N3O2S/c1-4-14(5-2,20-3)10-16-13-7-6-12(17(18)19)8-11(13)9-15/h6-8,16H,4-5,10H2,1-3H3
InChIKeyIYPDKEPRRIIAPH-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.80
Rot. Bonds7

About 2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile

2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile (PubChem CID 103704647) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile
PubChem CID103704647
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile
SMILESCCC(CC)(CNc1ccc([N+](=O)[O-])cc1C#N)SC
InChIInChI=1S/C14H19N3O2S/c1-4-14(5-2,20-3)10-16-13-7-6-12(17(18)19)8-11(13)9-15/h6-8,16H,4-5,10H2,1-3H3
InChIKeyIYPDKEPRRIIAPH-UHFFFAOYSA-N
XLogP3.80
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline
CID 103704624
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
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2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
CID 113236157
2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide
CID 47419478
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile
CID 115637263
N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline
CID 103704686
2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile
CID 25490406

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile (CID 103704647) is 2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile is CCC(CC)(CNc1ccc([N+](=O)[O-])cc1C#N)SC.
What is the InChIKey of 2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile?
The InChIKey is IYPDKEPRRIIAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-14(5-2,20-3)10-16-13-7-6-12(17(18)19)8-11(13)9-15/h6-8,16H,4-5,10H2,1-3H3.
What are the key properties of 2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile?
2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile has a molecular weight of 293.39 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 103704647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).